Application Of Quantum-Chemical Descriptors In Quantitative Structure-Retention Relationships Studies Of Chromatography

A review focused on the application of quantum-chemical descriptors in quantitative structure-activity and structure-property relationship (QSAR/QSPR) studies and applications of molecular modeling in chiral discrimination mechanism in last ten years, and quantum-chemical descriptors (such as DPI, LUMO, HOMO) and conventional descriptors were computed by means of AMI method, the QSRR modeling between solute-related molecular structure parameters and gas, liquid or chiral chromatographic retention indexes was set with stepwise regression method. The results showed that there is excellent linear relationship between solute-related parameters and retention coefficients.1 The results of the hydrocarbons QSRR show that the retention coefficients are mostly related to the ability of the solutes to undergo London force, and the more unsaturated of the solute is, the stronger charge-transfer the solute is.2 The results of the QSRR of saturated aliphatic alcohols on the phenylmethylpolysiloxane stationary phases show that the retention indexes are related to the ability of the solutes to undergo London force, charge transfer interaction and inductive interaction. The relationship between the regression coefficient of the solute-related molecular structure parameters in the QSRR modeling and the quantity of phenyl group of the stationary phases is better linearity was firstly found.3. The results of the QSRR of the esters on the polysiloxane stationary phases show that the retention indexes are related to the ability of the solutes to undergo London force, charge transfer interaction and inductive interaction. The relationship between the regression coefficient of the solute-related molecular structure parameters in the QSRR modeling and the molecular-related parameters of the stationary phases is better linearity was firstly found.4. The results of the QSRR of the CTPC as stationary phase show that the retention coefficients are related to the ability of the solutes to undergo London force, chargetransfer interaction and inductive interaction.5. The results of the QSRR of the sulphurets in the gasoline show that the retention indexes are related to not only the solute and the stationary phase, but also the column temperature.6. The results of the QSRR of the liquid chromatographic retention indexes of the paraffins show that the retention coefficients are related to the ability of the solutes to undergo London force, charge transfer interaction, and the liquid chromatographic retention coefficients of the aromatic hydrocarbons are related to the ability of the solutes to undergo London force. The relationship between the regression coefficient of the solute-related molecular structure parameters in the QSRR modeling and the column temperature is better linearity was found.7. The results of the QSRR of the chirai carboxvlic acid on the chiral stationary phase show that the retention coefficients are related to not only the ability of the solutes to undergo London force, charge transfer interaction, inductive interaction, but also logP.